Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38299
- Core Entity Id
- 63543
- Source Entity Count
- 1
- Preferred Name
- 13alphah-malabaricatriene
- Name En
- Pubchem Id
- 21629956
- Smiles Canonical
- CC(=CCCC(=CCCC(=C)C1CCC2C1(CCC3C2(CCCC3(C)C)C)C)C)C
- Molecular Formula
- C30H50
- Molecular Weight
- 410.7300
- Inchikey
- HKMNNTWBKGKUAB-MKKLBKNQSA-N
- Inchi
- InChI=1S/C30H50/c1-22(2)12-9-13-23(3)14-10-15-24(4)25-16-17-27-29(25,7)21-18-26-28(5,6)19-11-20-30(26,27)8/h12,14,25-27H,4,9-11,13,15-21H2,1-3,5-8H3/b23-14+/t25-,26+,27+,29+,30+/m1/s1
- Isomeric Smiles
- CC(=CCC/C(=C/CCC(=C)[C@H]1CC[C@H]2[C@]1(CC[C@@H]3[C@@]2(CCCC3(C)C)C)C)/C)C
- Cas Id
- Ob Score
- Mol Logp
- 9.6744
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
13alphah-malabaricatriene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
13alphah-malabaricatriene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
13betah-malabaricatriene
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
13betah-malabaricatriene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001130HBIN001138
Tcmid
134063147913407
Pub Chem
21629956101022604
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H50/c1-22(2)12-9-13-23(3)14-10-15-24(4)25-16-17-27-29(25,7)21-18-26-28(5,6)19-11-20-30(26,27)8/h12,14,25-27H,4,9-11,13,15-21H2,1-3,5-8H3/b23-14+/t25-,26+,27+,29+,30+/m1/s1
Mol Wt
410.7300000000002
Mol Log P
9.674399999999997
In Ch Ikey
HKMNNTWBKGKUAB-MKKLBKNQSA-N
Num Hdonors
0
Drug Likeness
0.366
Num Hacceptors
0
Isomeric Smiles
CC(=CCC/C(=C/CCC(=C)[C@H]1CC[C@H]2[C@]1(CC[C@@H]3[C@@]2(CCCC3(C)C)C)C)/C)C
Canonical Smiles
CC(=CCCC(=CCCC(=C)C1CCC2C1(CCC3C2(CCCC3(C)C)C)C)C)C
Molecular Formula
C30H50
Num Rotatable Bonds
7